(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)-2,5-dihydrofuran-2-one

• ChemBase编号: 4947
• 分子式: C21H13ClO3
• 平均质量: 348.77912
• 单一同位素质量: 348.05532196
• SMILES: c1ccc2c(c1)cccc2/C=C\1/C(=C(C(=O)O1)c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C1=C(O)/C(=C/c2cccc3c2cccc3)/OC1=O
• InChI: InChI=1S/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H/b18-12-
• InChIKey: PLGHLEBIWUQEPR-PDGQHHTCSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)-2,5-dihydrofuran-2-one
• IUPAC传统名: (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one
• 别名: (5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE

登记号

• PubChem SID: 99443767; 160968379
• PubChem CID: 16214806; 54682555

理论计算性质

JChem

• Acid pKa: 6.7617526
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9275875
• LogD (pH = 7.4): 4.223123
• Log P: 4.9507227
• 摩尔折射率: 99.378 cm^3
• 极化性: 38.814705 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 5.23
• LOG S: -6.0
• 溶解度: 3.48e-04 g/l

详细说明

DrugBank - DB07296

Drug information: experimental